(1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]

C12H16O — CID 98162435

IUPAC(1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]
SMILESC=C1CCOCC12[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C12H16O/c1-9-6-7-13-8-12(9)10-2-3-11(12)5-4-10/h2-3,10-11H,1,4-8H2/t10-,11-/m0/s1
InChIKeyQFEDJFMCGYEPKS-QWRGUYRKSA-N
MW176.26 g/mol
LogP2.55
Rot. Bonds

About (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]

(1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane] (PubChem CID 98162435) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane].

Molecular Properties

Compound Name(1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]
PubChem CID98162435
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]
SMILESC=C1CCOCC12[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C12H16O/c1-9-6-7-13-8-12(9)10-2-3-11(12)5-4-10/h2-3,10-11H,1,4-8H2/t10-,11-/m0/s1
InChIKeyQFEDJFMCGYEPKS-QWRGUYRKSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325
3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid
CID 114228026
(4S)-3,3-dimethyl-4-phenyloxane
CID 134961024
(1S)-spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]
CID 130305719
3-methylideneoxolane
CID 11815817
(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione
CID 15690390
3-cyclopropyl-4-oxooxane-3-carboxylic acid
CID 106470019
(4R,5R,6R)-4-amino-8-oxaspiro[5.6]dodecan-5-ol
CID 91670728
4,4-dimethyl-3-methylidene-2-azabicyclo[3.2.1]oct-6-ene
CID 147683657
3-cyclopentyl-4-oxooxane-3-carboxylic acid
CID 106470045
2-methylidene-4,8-dioxaspiro[2.5]octane
CID 67175350
(1R,4R)-5,6-dimethylidenebicyclo[2.2.2]oct-2-ene
CID 124556656

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]?
The IUPAC name of (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane] (CID 98162435) is (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane].
What is the SMILES notation for (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]?
The canonical SMILES for (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane] is C=C1CCOCC12[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]?
The InChIKey is QFEDJFMCGYEPKS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16O/c1-9-6-7-13-8-12(9)10-2-3-11(12)5-4-10/h2-3,10-11H,1,4-8H2/t10-,11-/m0/s1.
What are the key properties of (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane]?
(1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane] has a molecular weight of 176.26 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4'-methylidenespiro[bicyclo[2.2.1]hept-2-ene-7,3'-oxane] is sourced from PubChem (CID 98162435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).